N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-[methyl-[2-[4-(oxetan-3-yl)piperazin-1-yl]ethyl]sulfamoyl]aniline

C26H32F2N6O4S — CID 126509120

IUPACN-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-[methyl-[2-[4-(oxetan-3-yl)piperazin-1-yl]ethyl]sulfamoyl]aniline
SMILESCN(CCN1CCN(C2COC2)CC1)S(=O)(=O)N(Cc1ccc(-c2nnc(C(F)F)o2)cc1)c1ccccc1
InChIInChI=1S/C26H32F2N6O4S/c1-31(11-12-32-13-15-33(16-14-32)23-18-37-19-23)39(35,36)34(22-5-3-2-4-6-22)17-20-7-9-21(10-8-20)25-29-30-26(38-25)24(27)28/h2-10,23-24H,11-19H2,1H3
InChIKeyUSJBGOJTWAOTTB-UHFFFAOYSA-N
MW562.64 g/mol
LogP2.87
Rot. Bonds11

About N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-[methyl-[2-[4-(oxetan-3-yl)piperazin-1-yl]ethyl]sulfamoyl]aniline

N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-[methyl-[2-[4-(oxetan-3-yl)piperazin-1-yl]ethyl]sulfamoyl]aniline (PubChem CID 126509120) has the molecular formula C26H32F2N6O4S and a molecular weight of 562.64 g/mol. Its IUPAC name is N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-[methyl-[2-[4-(oxetan-3-yl)piperazin-1-yl]ethyl]sulfamoyl]aniline.

Molecular Properties

Compound NameN-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-[methyl-[2-[4-(oxetan-3-yl)piperazin-1-yl]ethyl]sulfamoyl]aniline
PubChem CID126509120
Molecular FormulaC26H32F2N6O4S
Molecular Weight562.64 g/mol
Exact Mass562.22
IUPAC NameN-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-[methyl-[2-[4-(oxetan-3-yl)piperazin-1-yl]ethyl]sulfamoyl]aniline
SMILESCN(CCN1CCN(C2COC2)CC1)S(=O)(=O)N(Cc1ccc(-c2nnc(C(F)F)o2)cc1)c1ccccc1
InChIInChI=1S/C26H32F2N6O4S/c1-31(11-12-32-13-15-33(16-14-32)23-18-37-19-23)39(35,36)34(22-5-3-2-4-6-22)17-20-7-9-21(10-8-20)25-29-30-26(38-25)24(27)28/h2-10,23-24H,11-19H2,1H3
InChIKeyUSJBGOJTWAOTTB-UHFFFAOYSA-N
XLogP2.87
TPSA95.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.64
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-[methyl-[2-[4-(oxetan-3-yl)piperazin-1-yl]ethyl]sulfamoyl]aniline with MolForge

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Related Compounds

Piperazine, 1-phenyl-4-((5-phenyl-1,3,4-oxadiazol-2-yl)methyl)-
CID 3080234
2-[[3-Methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]-5-(2-methylphenyl)-1,3,4-oxadiazole
CID 15990242
2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-morpholin-4-ylphenyl)acetamide
CID 1009404
1-(2,5-Dimethylphenyl)-4-[phenyl(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperazine
CID 15990110
2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 145969783
N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-methylaniline
CID 4797349
US10464911, Example 22
CID 126506972
US10464911, Example 45
CID 126507020
US10464911, Example 16
CID 126507523
US10464911, Example 34
CID 126507527
US10464911, Example 44
CID 126507648
US10464911, Example 40
CID 126507670

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-[methyl-[2-[4-(oxetan-3-yl)piperazin-1-yl]ethyl]sulfamoyl]aniline?
The IUPAC name of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-[methyl-[2-[4-(oxetan-3-yl)piperazin-1-yl]ethyl]sulfamoyl]aniline (CID 126509120) is N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-[methyl-[2-[4-(oxetan-3-yl)piperazin-1-yl]ethyl]sulfamoyl]aniline.
What is the SMILES notation for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-[methyl-[2-[4-(oxetan-3-yl)piperazin-1-yl]ethyl]sulfamoyl]aniline?
The canonical SMILES for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-[methyl-[2-[4-(oxetan-3-yl)piperazin-1-yl]ethyl]sulfamoyl]aniline is CN(CCN1CCN(C2COC2)CC1)S(=O)(=O)N(Cc1ccc(-c2nnc(C(F)F)o2)cc1)c1ccccc1.
What is the InChIKey of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-[methyl-[2-[4-(oxetan-3-yl)piperazin-1-yl]ethyl]sulfamoyl]aniline?
The InChIKey is USJBGOJTWAOTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2N6O4S/c1-31(11-12-32-13-15-33(16-14-32)23-18-37-19-23)39(35,36)34(22-5-3-2-4-6-22)17-20-7-9-21(10-8-20)25-29-30-26(38-25)24(27)28/h2-10,23-24H,11-19H2,1H3.
What are the key properties of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-[methyl-[2-[4-(oxetan-3-yl)piperazin-1-yl]ethyl]sulfamoyl]aniline?
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-[methyl-[2-[4-(oxetan-3-yl)piperazin-1-yl]ethyl]sulfamoyl]aniline has a molecular weight of 562.64 g/mol, XLogP of 2.87, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-[methyl-[2-[4-(oxetan-3-yl)piperazin-1-yl]ethyl]sulfamoyl]aniline is sourced from PubChem (CID 126509120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).